[PDF] Top 20 Redetermination of the borax structure from laboratory X ray data at 145 K
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Redetermination of the borax structure from laboratory X ray data at 145 K
... APEX2; data reduction: APEX2; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, ... See full document
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Crystal structure of dicesium hydrogen citrate from laboratory single crystal and powder X ray diffraction data and DFT comparison
... Details of the comprehensive literature search for citrate structures are presented in Rammohan & Kaduk (2017a). A reduced cell search of the cell of dicesium hydrogen citrate in the Cambridge Structural Database ... See full document
12
Redetermination of the crystal structure of β zinc molybdate from single crystal X ray diffraction data
... conductor. It adopts the wolframite-type of structure (Keeling, 1957) and is dimorphic. The two phases, referred to as - (triclinc symmetry) and - (monoclinic symmetry), can be selectively obtained by controlling ... See full document
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Crystal structure of trirubidium citrate monohydrate from laboratory X ray powder diffraction data and DFT comparison
... In the course of a systematic study of the crystal structures of Group 1 (alkali metal) citrate salts to understand the anion’s conformational flexibility, deprotonation, coordination tendencies, and hydrogen bonding, we ... See full document
9
Structural parameters of dimethyl sulfoxide, DMSO, at 100 K, based on a redetermination by use of high quality single crystal X ray data
... structural data of the free molecule as a point of reference. So far, valid data have been obtained only by use of neutron powder diffraction [Ibberson ...present redetermination, structural ... See full document
7
Redetermination of the crystal structure of R5Si4 (R = Pr, Nd) from single crystal X ray diffraction data
... powder X-ray diffraction using a Rigaku MiniFlexII diffractometer with Cu K ...powder X-ray diffraction peaks can be well indexed based on the tetragonal Zr 5 Si 4 -type ... See full document
14
Crystal structure of calcium perchlorate anhydrate, Ca(ClO4)2, from laboratory powder X ray diffraction data
... crystal structure using SHELXS97 (Sheldrick, 2008), which yielded a Ca site as a starting ...this data was used for a LeBail fit in GSAS. Then, improved structure factors were calculated, which were ... See full document
7
Crystal structure of strontium perchlorate anhydrate, Sr(ClO4)2, from laboratory powder X ray diffraction data
... crystal structure refinement program CRYSTALS (Betteridge et ...used. Structure factors were extracted from the powder data and then direct methods were applied to calculate the initial ... See full document
8
Redetermination of the crystal structure of tetralithium octafluoridozirconate(IV), Li4ZrF8, from single crystal X ray data
... 473 K for twenty- four h, followed by controlled cooling to room temperature at a rate of 5 K h 1 ...isolated from the supernatant by repeatedly rinsing with chilled deionized water to dilute the ... See full document
7
Crystal structure of barium perchlorate anhydrate, Ba(ClO4)2, from laboratory X ray powder data
... Crystal data, data collection and structure refinement details are summarized in Table ...powder X-ray diffraction (XRD) data were collected at room temperature on a Bragg– ... See full document
7
Crystal structure of trirubidium citrate from laboratory X ray powder diffraction data and DFT comparison
... In the course of a systematic study of the crystal structures of Group 1 (alkali metal) citrate salts to understand the anion’s conformational flexibility, ionization, coordination tendencies, and hydrogen bonding, we ... See full document
9
Crystal structure of anhydrous tripotassium citrate from laboratory X ray powder diffraction data and DFT comparison
... terminal carboxylate groups O11/O12 and O13/O14 chelate to a single potassium cation (K20 for each). The terminal carboxylate oxygen atom O12 and the hydroxy O17 atom chelate to K21, and the terminal carboxylate oxygen ... See full document
9
Crystal structure of dirubidium hydrogen citrate from laboratory X ray powder diffraction data and DFT comparison
... Details of the comprehensive literature search for citrate structures are presented in Rammohan & Kaduk (2017). A reduced cell search of the cell of dirubidium hydrogen citrate in the Cambridge Structural Database ... See full document
9
Crystal structure of caesium dihydrogen citrate from laboratory X ray powder diffraction data and DFT comparison
... In the course of a systematic study of the crystal structures of Group 1 (alkali metal) citrate salts to understand the anion’s conformational flexibility, ionization, coordination tendencies, and hydrogen bonding, we ... See full document
9
Redetermination of ruizite, Ca2Mn3+2[Si4O11(OH)2](OH)2·2H2O
... a redetermination of the ruizite structure by means of single-crystal X-ray diffraction data of a natural sample from the Wessels mine, Kalahari Manganese Field, Northern Cape ... See full document
8
Redetermination of the crystal structure of NaTcO4 at 100 and 296 K based on single crystal X ray data
... The redetermination of the title compound, sodium pertechnate, from single- crystal CCD data recorded both at 296 and 100 K confirms previous studies based on X-ray powder ... See full document
9
Redetermination of dysprosium trinickel from single crystal X ray data
... type as an intergrowth structure. The asymmetric unit contains two Dy sites (site symmetries 3m and 3m) and three Ni sites (m, 3m and 3m). The two different coordination polyhedra of Dy are a Frank–Kasper ... See full document
9
An independent refinement of H atom coordinates from laboratory X ray powder data in tetraformaltrisazine
... The condensation of formaldehyde with hydrazine may lead to different products. One of the most easily obtainable is tetraformaltrisazine, (I) (Neureiter, 1959). For further study of this compound, the structure ... See full document
5
Disodium hydrogen citrate sesquihydrate, Na2HC6H5O7(H2O)1 5
... The two independent citrate ions in the optimized structure are very similar; the root-mean-square displacement of the non-hydrogen atoms is 0.10 A ˚ . Both anions occur in a gauche,trans conformation, which is ... See full document
15
Redetermination of the crystal structure of NbF4
... The data obtained from a single-crystal X-ray diffraction study meant the atomic coordinates could now be refined as well as their anisotropic displacement parameters, leading to a significant ... See full document
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